梭曼4个异构体与乙酰胆碱酯酶相互作用的计算机模拟

Computer simulation of the interactions of four isomers of soman on acetylcholinesterase

采用计算机模拟方法研究了梭曼４个异构体与乙酰胆碱酯酶（ＡＣｈＥ）活性中心的作用情况．结果表明ＲＲ构型的梭曼对ＡＣｈＥ的作用最强，而在ＲＳ，ＳＳ和ＳＲ构型的梭曼分子中，由于磷原子（Ｐ）上的甲基对Ｈｉｓ４４０的排斥作用，使其上的咪唑环旋转，削弱了Ｈｉｓ４４０促进磷酰化酶的老化作用，同时也得出梭曼上的（ＣＨ３）３Ｃ＋与Ｔｒｐ８４和Ｐｈｅ３３０残基上的芳香环也有一定的静电相互作用．

This paper presented the results of the interactions of 4 isomers of soman on the active site of acetylcholinesterase (AChE) investigated by computer simulation. The results indicate that RR soman has the strongest action on AChE. Because the methyl group at phosphorus atom in the RS ,SS and SR configurations is in steric interference with His 440, the imidazole ring of His440 is forced to rotate and the aging process of phosphonylated AChE is slowed down. The results also show that there are electrostatic interactions between the (CH 3) 3C + of soman and the aromatic rings in Trp84 and Phe330 residues.